5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one

C15H16F3NO — CID 614722

IUPAC5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H16F3NO/c1-14(2)8-12(7-13(20)9-14)19-11-5-3-4-10(6-11)15(16,17)18/h3-7,19H,8-9H2,1-2H3
InChIKeyMDYIVHKCHZGEHV-UHFFFAOYSA-N
MW283.29 g/mol
LogP4.39
Rot. Bonds2

About 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one

5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one (PubChem CID 614722) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
PubChem CID614722
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H16F3NO/c1-14(2)8-12(7-13(20)9-14)19-11-5-3-4-10(6-11)15(16,17)18/h3-7,19H,8-9H2,1-2H3
InChIKeyMDYIVHKCHZGEHV-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one?
The IUPAC name of 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one (CID 614722) is 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one.
What is the SMILES notation for 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one?
The canonical SMILES for 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one?
The InChIKey is MDYIVHKCHZGEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c1-14(2)8-12(7-13(20)9-14)19-11-5-3-4-10(6-11)15(16,17)18/h3-7,19H,8-9H2,1-2H3.
What are the key properties of 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one?
5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one has a molecular weight of 283.29 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-[3-(trifluoromethyl)anilino]cyclohex-2-en-1-one is sourced from PubChem (CID 614722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).